Vibrational Frequencies calculated at B2PLYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3319 |
3150 |
23.65 |
370.29 |
0.32 |
0.49 |
2 |
A' |
1393 |
1322 |
44.87 |
6.64 |
0.75 |
0.86 |
3 |
A' |
1150 |
1092 |
101.12 |
31.43 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 2931.1 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 2782.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.006 |
|
|
|
2 |
O |
-0.435 |
|
|
|
3 |
H |
0.428 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.712 |
-2.085 |
0.000 |
2.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.652 |
1.601 |
-0.001 |
y |
1.601 |
-12.968 |
-0.005 |
z |
-0.001 |
-0.005 |
-10.952 |
|
Traceless |
| x | y | z |
x |
1.308 |
1.601 |
-0.001 |
y |
1.601 |
-2.166 |
-0.005 |
z |
-0.001 |
-0.005 |
0.858 |
|
Polar |
3z2-r2 | 1.717 |
x2-y2 | 2.316 |
xy | 1.601 |
xz | -0.001 |
yz | -0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.721 |
0.413 |
0.000 |
y |
0.413 |
2.506 |
-0.000 |
z |
0.000 |
-0.000 |
1.315 |
<r2> (average value of r
2) Å
2
<r2> |
14.469 |
(<r2>)1/2 |
3.804 |